(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C25H22ClF4N3O2 — CID 24991193

IUPAC(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESCC(C)(N[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(Cl)nc1
InChIInChI=1S/C25H22ClF4N3O2/c1-24(2,16-6-11-22(26)31-14-16)32-20-13-21(15-4-3-5-17(27)12-15)33(23(20)34)18-7-9-19(10-8-18)35-25(28,29)30/h3-12,14,20-21,32H,13H2,1-2H3/t20-,21+/m0/s1
InChIKeyRIVVABZENQXJJP-LEWJYISDSA-N
MW507.92 g/mol
LogP6.14
Rot. Bonds6

About (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 24991193) has the molecular formula C25H22ClF4N3O2 and a molecular weight of 507.92 g/mol. Its IUPAC name is (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID24991193
Molecular FormulaC25H22ClF4N3O2
Molecular Weight507.92 g/mol
Exact Mass507.13
IUPAC Name(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESCC(C)(N[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(Cl)nc1
InChIInChI=1S/C25H22ClF4N3O2/c1-24(2,16-6-11-22(26)31-14-16)32-20-13-21(15-4-3-5-17(27)12-15)33(23(20)34)18-7-9-19(10-8-18)35-25(28,29)30/h3-12,14,20-21,32H,13H2,1-2H3/t20-,21+/m0/s1
InChIKeyRIVVABZENQXJJP-LEWJYISDSA-N
XLogP6.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.92
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 24991193) is (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is CC(C)(N[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(Cl)nc1.
What is the InChIKey of (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is RIVVABZENQXJJP-LEWJYISDSA-N. The full InChI is InChI=1S/C25H22ClF4N3O2/c1-24(2,16-6-11-22(26)31-14-16)32-20-13-21(15-4-3-5-17(27)12-15)33(23(20)34)18-7-9-19(10-8-18)35-25(28,29)30/h3-12,14,20-21,32H,13H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
(3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 507.92 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[2-(6-chloro-3-pyridinyl)propan-2-ylamino]-5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 24991193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).